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ObjCryst::ScatteringComponent Struct Reference

A scattering position in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower. Also given is the. More...

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List of all members.

Public Member Functions

 ScatteringComponent ()
bool operator== (const ScatteringComponent &rhs) const
bool operator!= (const ScatteringComponent &rhs) const
void Print () const
 Print one line oabout this component.


Public Attributes

REAL mX
 Coordinates of scattering positions i the crystal with the corresponding occupancy.

REAL mY
 Coordinates of scattering positions i the crystal with the corresponding occupancy.

REAL mZ
 Coordinates of scattering positions i the crystal with the corresponding occupancy.

REAL mOccupancy
 Coordinates of scattering positions i the crystal with the corresponding occupancy.

const ScatteringPowermpScattPow
 The ScatteringPower associated with this position.

REAL mDynPopCorr
 Dynamical Population Correction.


Detailed Description

A scattering position in a crystal, associated with the corresponding occupancy and a pointer to the ScatteringPower. Also given is the.


Constructor & Destructor Documentation

ObjCryst::ScatteringComponent::ScatteringComponent  ) 
 


Member Function Documentation

bool ObjCryst::ScatteringComponent::operator!= const ScatteringComponent rhs  )  const
 

bool ObjCryst::ScatteringComponent::operator== const ScatteringComponent rhs  )  const
 

void ObjCryst::ScatteringComponent::Print  )  const
 

Print one line oabout this component.


Member Data Documentation

REAL ObjCryst::ScatteringComponent::mDynPopCorr [mutable]
 

Dynamical Population Correction.

The population of any atom is given by mOccupancy*mDynPopCorr. mPopu is the real mOccupancy (0<.<1), and should be the only one used during a refinement. However during a model search for the structure, atoms may fall unexpectedly in a special position or with an overlap of two atoms (the shared oxygen between two polyhedras, for example). In these cases it is necessary to dynamically correct the population during the generation of structural models. See also Crystal::CalcDynPopCorr

Note:
this parameter is mutable, and is computed by the Crystal object

REAL ObjCryst::ScatteringComponent::mOccupancy
 

Coordinates of scattering positions i the crystal with the corresponding occupancy.

const ScatteringPower* ObjCryst::ScatteringComponent::mpScattPow
 

The ScatteringPower associated with this position.

REAL ObjCryst::ScatteringComponent::mX
 

Coordinates of scattering positions i the crystal with the corresponding occupancy.

REAL ObjCryst::ScatteringComponent::mY
 

Coordinates of scattering positions i the crystal with the corresponding occupancy.

REAL ObjCryst::ScatteringComponent::mZ
 

Coordinates of scattering positions i the crystal with the corresponding occupancy.


The documentation for this struct was generated from the following file:
Generated on Tue Nov 14 15:05:20 2006 for ObjCryst++ by doxygen 1.3.6